methyl 4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-carboxylate

C21H24O5 — CID 155555171

IUPACmethyl 4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1c(CCc2ccccc2)cc2c(c1O)CC(C(C)(C)O)O2
InChIInChI=1S/C21H24O5/c1-21(2,24)17-12-15-16(26-17)11-14(18(19(15)22)20(23)25-3)10-9-13-7-5-4-6-8-13/h4-8,11,17,22,24H,9-10,12H2,1-3H3
InChIKeyKGKXGVCRYJIOFU-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.04
Rot. Bonds5

About methyl 4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-carboxylate

methyl 4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-carboxylate (PubChem CID 155555171) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl 4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-carboxylate
PubChem CID155555171
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Namemethyl 4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1c(CCc2ccccc2)cc2c(c1O)CC(C(C)(C)O)O2
InChIInChI=1S/C21H24O5/c1-21(2,24)17-12-15-16(26-17)11-14(18(19(15)22)20(23)25-3)10-9-13-7-5-4-6-8-13/h4-8,11,17,22,24H,9-10,12H2,1-3H3
InChIKeyKGKXGVCRYJIOFU-UHFFFAOYSA-N
XLogP3.04
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-carboxylate (CID 155555171) is methyl 4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-carboxylate is COC(=O)c1c(CCc2ccccc2)cc2c(c1O)CC(C(C)(C)O)O2.
What is the InChIKey of methyl 4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-carboxylate?
The InChIKey is KGKXGVCRYJIOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-21(2,24)17-12-15-16(26-17)11-14(18(19(15)22)20(23)25-3)10-9-13-7-5-4-6-8-13/h4-8,11,17,22,24H,9-10,12H2,1-3H3.
What are the key properties of methyl 4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-carboxylate?
methyl 4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 155555171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).